Zainab Bibi, Ayaz Zainab, Alwahibi Mona S, Khan Sajid, Rizwana Humaira, Soliman Dina Wafik, Alawaad Asma, Mehmood Abbasi Arshad
Department of Environmental Sciences, COMSATS University Islamabad, Abbottabad Campus 22060, Pakistan.
Department of Bioinformatics, Govt. Post Graduate College Mandian Abbottabad, Pakistan.
Saudi J Biol Sci. 2020 Sep;27(9):2299-2307. doi: 10.1016/j.sjbs.2020.04.002. Epub 2020 Apr 13.
is also known as "Miracle tree", due to its multiple uses and adaptability. Because of nutritive and pharmacological values, it is widely cultivated across the world. leaves are rich source of minerals, vitamins and many health beneficial secondary metabolites, and possess significant anti-diabetic potential. Consequently, study could be noteworthy to expand effective anti-diabetic drugs from this plant. Present study was designed to find out the best bioactive compounds of as a potential therapeutic agent against diabetes mellitus through method. For this, structures of phytochemicals were extracted from PubChem and docked to mutated protein from PBD. Afterwards, datasets were prepared for ligand based pharmacophore and their pharmacophoric features were generated from LigandScout. Finally five phytochemicals viz. anthraquinone, 2-phenylchromenylium (Anthocyanins), hemlock tannin, sitogluside (glycoside) and A-phenolic steroid were selected, which exhibited effective binding within the active binding pocket of the targeted protein. Ligand based pharmacophore model showed the key features i.e. HBD, HBA, aromatic ring, hydrophobic, positively ionizable surface essential for receptor binding. Our findings suggest that screened phytochemicals present in can be used as potential therapeutic drug candidates to treat diabetes mellitus.
由于其多种用途和适应性，它也被称为“奇迹树”。因其营养和药理价值，它在世界各地广泛种植。树叶富含矿物质、维生素和许多对健康有益的次生代谢产物，并具有显著的抗糖尿病潜力。因此，从这种植物中开发有效的抗糖尿病药物的研究可能值得关注。本研究旨在通过某种方法找出该植物作为治疗糖尿病潜在治疗剂的最佳生物活性化合物。为此，从PubChem中提取植物化学物质的结构，并与PBD中的突变蛋白对接。之后，为基于配体的药效团制备数据集，并从LigandScout生成其药效团特征。最后选择了五种植物化学物质，即蒽醌、2-苯基苯并二氢吡喃鎓（花青素）、铁杉单宁、谷甾醇苷（糖苷）和A-酚类甾体，它们在目标蛋白的活性结合口袋内表现出有效结合。基于配体的药效团模型显示了关键特征，即对于受体结合至关重要的氢键供体、氢键受体、芳香环、疏水性、正离子化表面。我们的研究结果表明，该植物中筛选出的植物化学物质可作为治疗糖尿病的潜在治疗药物候选物。
